2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline

C12H6F3IN2O2 — CID 106494562

IUPAC2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2c(F)cc(F)cc2F)cc1I
InChIInChI=1S/C12H6F3IN2O2/c13-6-3-8(14)12(9(15)4-6)17-7-1-2-11(18(19)20)10(16)5-7/h1-5,17H
InChIKeyBHXDLBGFCRLAGA-UHFFFAOYSA-N
MW394.09 g/mol
LogP4.36
Rot. Bonds3

About 2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline

2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline (PubChem CID 106494562) has the molecular formula C12H6F3IN2O2 and a molecular weight of 394.09 g/mol. Its IUPAC name is 2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline.

Molecular Properties

Compound Name2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline
PubChem CID106494562
Molecular FormulaC12H6F3IN2O2
Molecular Weight394.09 g/mol
Exact Mass393.94
IUPAC Name2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2c(F)cc(F)cc2F)cc1I
InChIInChI=1S/C12H6F3IN2O2/c13-6-3-8(14)12(9(15)4-6)17-7-1-2-11(18(19)20)10(16)5-7/h1-5,17H
InChIKeyBHXDLBGFCRLAGA-UHFFFAOYSA-N
XLogP4.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.09
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
CID 106493911
4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline
CID 107576779
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline
CID 114256275
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 103710833
N-(3-iodo-4-nitrophenyl)-2,3-dimethylaniline
CID 106493948
5-chloro-N-(3-iodo-4-nitrophenyl)-2,1,3-benzothiadiazol-4-amine
CID 106494539
5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile
CID 83078079
N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
CID 106494681
4-(difluoromethyl)-2-iodo-1-nitrobenzene
CID 118823927
N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine
CID 114253810

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline?
The IUPAC name of 2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline (CID 106494562) is 2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline.
What is the SMILES notation for 2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline?
The canonical SMILES for 2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline is O=[N+]([O-])c1ccc(Nc2c(F)cc(F)cc2F)cc1I.
What is the InChIKey of 2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline?
The InChIKey is BHXDLBGFCRLAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3IN2O2/c13-6-3-8(14)12(9(15)4-6)17-7-1-2-11(18(19)20)10(16)5-7/h1-5,17H.
What are the key properties of 2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline?
2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline has a molecular weight of 394.09 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline is sourced from PubChem (CID 106494562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).